N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide

C16H26N2O3S — CID 110640605

IUPACN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC1CCN(c2ccc(OC)cc2)C1
InChIInChI=1S/C16H26N2O3S/c1-3-4-11-22(19,20)17-12-14-9-10-18(13-14)15-5-7-16(21-2)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3
InChIKeyMRIJIIMWOYKAKC-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.24
Rot. Bonds8

About N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide

N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide (PubChem CID 110640605) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide
PubChem CID110640605
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC1CCN(c2ccc(OC)cc2)C1
InChIInChI=1S/C16H26N2O3S/c1-3-4-11-22(19,20)17-12-14-9-10-18(13-14)15-5-7-16(21-2)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3
InChIKeyMRIJIIMWOYKAKC-UHFFFAOYSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110640625
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110414099
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
3-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propane-1-sulfonamide
CID 110413703
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide
CID 56806564
N-[[1-(3,4-dimethylphenyl)pyrrolidin-3-yl]methyl]ethanesulfonamide
CID 110640732
4-methoxy-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110413945
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
N-[[4-(4-methoxyphenyl)-5-oxomorpholin-2-yl]methyl]propane-1-sulfonamide
CID 110367596
N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]butane-1-sulfonamide
CID 121109559
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]ethanesulfonamide
CID 16919591

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide (CID 110640605) is N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC1CCN(c2ccc(OC)cc2)C1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide?
The InChIKey is MRIJIIMWOYKAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-3-4-11-22(19,20)17-12-14-9-10-18(13-14)15-5-7-16(21-2)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3.
What are the key properties of N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide?
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide has a molecular weight of 326.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 110640605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).